Molecule

ID:85253

General Information
Structure
Molecular Formula
C₉H₁₃N₄O₃P
Molecular Mass
256.198281
Exact Mass
256.07252693
Charge
0
InChI
InChI=1S/C9H12N4O.HO2P/c1-14-8-4-2-7(3-5-8)6-12-13-9(10)11;1-3-2/h2-6H,1H3,(H4,10,11,13);3H
InChIKey
PTXXETASSOFHKK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/C=N/N=C(N)N.O=P=O
Isomeric Smiles
P(=O)=O.N(=C(N)N)/N=C/c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.1938461
LogD (pH = 7.4)
0.13571097
Log P
0.34733835
Molar Refractivity
55.0062
Polarizability
20.247469
Polar Surface Area
85.99
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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